def test_equality():
a = Simulator()
b = Simulator()
assert a == b
assert a != {}
c = Simulator(spin_systems=[SpinSystem()], label="test")
assert a != c
result = {
"label": "test",
"spin_systems": [{}],
"config": {
"decompose_spectrum": "none",
"integration_density": 70,
"integration_volume": "octant",
"number_of_sidebands": 64,
},
}
assert c.json() == result
assert c.json(units=False) == {
"label": "test",
"spin_systems": [{}],
"config": {
"number_of_sidebands": 64,
"integration_volume": "octant",
"integration_density": 70,
"decompose_spectrum": "none",
},
}
def test_equality():
a = Simulator()
b = Simulator()
assert a == b
assert a != {}
c = Simulator(spin_systems=[SpinSystem()], label="test")
assert a != c
result = {
"label": "test",
"spin_systems": [{
"abundance": "100 %",
"sites": []
}],
"config": {
"decompose_spectrum": "none",
"integration_density": 70,
"integration_volume": "octant",
"number_of_sidebands": 64,
},
}
assert c.json(include_methods=True) == result
assert c.reduced_dict() == {
"label": "test",
"spin_systems": [{
"abundance": 100,
"sites": []
}],
"methods": [],
"config": {
"number_of_sidebands": 64,
"integration_volume": "octant",
"integration_density": 70,
"decompose_spectrum": "none",
},
}
def test_simulator_1():
sim = Simulator()
sim.spin_systems = [SpinSystem(sites=[Site(isotope="1H"), Site(isotope="23Na")])]
sim.methods = [BlochDecaySpectrum(channels=["1H"])]
sim.name = "test"
sim.label = "test0"
sim.description = "testing-testing 1.2.3"
red_dict = sim.json(units=False)
_ = [item.pop("description") for item in red_dict["methods"]]
assert red_dict == {
"name": "test",
"label": "test0",
"description": "testing-testing 1.2.3",
"spin_systems": [
{
"sites": [
{"isotope": "1H", "isotropic_chemical_shift": 0.0},
{"isotope": "23Na", "isotropic_chemical_shift": 0.0},
],
}
],
"methods": [
{
"channels": ["1H"],
"name": "BlochDecaySpectrum",
"magnetic_flux_density": 9.4,
"rotor_angle": 0.9553166181245,
"rotor_frequency": 0.0,
"spectral_dimensions": [
{
"count": 1024,
"events": [{"transition_queries": [{"ch1": {"P": [-1]}}]}],
"spectral_width": 25000.0,
}
],
}
],
"config": {
"decompose_spectrum": "none",
"integration_density": 70,
"integration_volume": "octant",
"number_of_sidebands": 64,
},
}
# save
sim.save("test_sim_save.temp")
sim_load = Simulator.load("test_sim_save.temp")
assert sim_load.spin_systems == sim.spin_systems
assert sim_load.methods == sim.methods
assert sim_load.name == sim.name
assert sim_load.description == sim.description
assert sim_load == sim
# without units
sim.save("test_sim_save_no_unit.temp", with_units=False)
sim_load = Simulator.load("test_sim_save_no_unit.temp", parse_units=False)
assert sim_load == sim
os.remove("test_sim_save.temp")
os.remove("test_sim_save_no_unit.temp")
